3-[1-(1-methyl-1H-imidazol-2-yl)butyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 592454
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: N1(c2cc(NC(=O)NC(c3n(ccn3)C)CCC)ccc2C)C(=O)CCC1
• Canonical SMILES: CCCC(c1nccn1C)NC(=O)Nc1ccc(c(c1)N1CCCC1=O)C
• InChI: InChI=1S/C20H27N5O2/c1-4-6-16(19-21-10-12-24(19)3)23-20(27)22-15-9-8-14(2)17(13-15)25-11-5-7-18(25)26/h8-10,12-13,16H,4-7,11H2,1-3H3,(H2,22,23,27)
• InChIKey: WYOFQCHZXAITNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-imidazol-2-yl)butyl]-1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 1-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]-3-[1-(1-methylimidazol-2-yl)butyl]urea
• 别名: N-[1-(1-methyl-1H-imidazol-2-yl)butyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.607587
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8725564
• LogD (pH = 7.4): 2.3669448
• Log P: 2.3819885
• 摩尔折射率: 105.8198 cm^3
• 极化性: 39.640972 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.29
• LOG S: -3.85
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6